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Compound Detail

CHEMBL350705

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CCC1C(=O)N(CC2CCCCC2)c2sc3ccccc3[n+]2C1=O

Basic Information

ChEMBL ID CHEMBL350705
Phase Preclinical
Structure Type MOL
InChI Key DSAFEZWPXHHTBJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
3.78
ALogP
3
HBA
0
HBD
41.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N2O2S+
MW 343.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heart phosphodiesterase
CHEMBL2111408
IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heart phosphodiesterase IC50 = 34000.0 nM 4.47 Inhibition of cAMP phosphodiesterase in bovine heart 6265639

Literature References

PubMed DOI Target Context # Activities
6265639 10.1021/jm00138a027 Heart phosphodiesterase 2

Data from ChEMBL 36 via Core Engine